2-(4,5-dichloro-1H-imidazol-1-yl)-N-hydroxyacetamide

• ChemBase ID: 82454
• Molecular Formular: C5H5Cl2N3O2
• Molecular Mass: 210.0181
• Monoisotopic Mass: 208.97588178
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)NO
• Canonical SMILES: ONC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C5H5Cl2N3O2/c6-4-5(7)10(2-8-4)1-3(11)9-12/h2,12H,1H2,(H,9,11)
• InChIKey: IEDYEGGRRQZQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-hydroxyacetamide
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-N-hydroxyacetamide
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-hydroxyacetamide

Database IDs

• CAS Number: 175201-80-6
• MDL Number: MFCD00067940
• PubChem SID: 162069573
• PubChem CID: 2778584

CALCULATED PROPERTIES

• Acid pKa: 8.719392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.112068266
• LogD (pH = 7.4): -0.13066308
• Log P: -0.11041199
• Molar Refractivity: 44.2529 cm^3
• Polarizability: 16.850924 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true